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MMsINC code: MMs02228209

Type: Ionized
Formula: C₁₉H₂₀NO₄+

SMILES:

O1c2c(OC1)cc1CC3[NH+](CCc4cc(OC)c(O)c(c34)-c1c2)C

InChI:

InChI=1/C19H19NO4/c1-20-4-3-10-6-16(22-2)19(21)18-12-8-15-14(23-9-24-15)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.105 kcal/mol

Physical Properties
Molecular Weight: 326.372 g/mol	logS: -3.66959	SlogP: 1.55994	Reactive groups: 0

Topological Properties
Globularity: 0.0470819	Sterimol/B1: 2.17898	Sterimol/B2: 3.0855	Sterimol/B3: 3.40741
Sterimol/B4: 10.6622	Sterimol/L: 13.7626

Surface and Volume Properties
Accessible surface: 540.478	Positive charged surface: 425.182	Negative charged surface: 105.931	Volume: 305.875
Hydrophobic surface: 418.004	Hydrophilic surface: 122.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02228208
NCID-ZINC01567112